(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide

C28H29N3O8S — CID 24936157

IUPAC(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C28H29N3O8S/c1-18(2)39-31(40(36,37)22-14-10-20(11-15-22)19-8-12-21(38-3)13-9-19)25(26(32)29-35)16-17-30-27(33)23-6-4-5-7-24(23)28(30)34/h4-15,18,25,35H,16-17H2,1-3H3,(H,29,32)/t25-/m1/s1
InChIKeyWQCXDERWRJMJQA-RUZDIDTESA-N
MW567.62 g/mol
LogP3.25
Rot. Bonds11

About (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide

(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide (PubChem CID 24936157) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide
PubChem CID24936157
Molecular FormulaC28H29N3O8S
Molecular Weight567.62 g/mol
Exact Mass567.17
IUPAC Name(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIInChI=1S/C28H29N3O8S/c1-18(2)39-31(40(36,37)22-14-10-20(11-15-22)19-8-12-21(38-3)13-9-19)25(26(32)29-35)16-17-30-27(33)23-6-4-5-7-24(23)28(30)34/h4-15,18,25,35H,16-17H2,1-3H3,(H,29,32)/t25-/m1/s1
InChIKeyWQCXDERWRJMJQA-RUZDIDTESA-N
XLogP3.25
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]-4-[(2-phenylacetyl)amino]butanamide
CID 25102197
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide
CID 45378253
N-hydroxy-2-[(4-phenylphenoxy)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 9934240
(2R,4S)-N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[(4-phenylbenzoyl)amino]pyrrolidine-2-carboxamide
CID 10767542
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-(2-phenylbenzoyl)-1,4-diazepane-2-carboxamide
CID 44323426
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-(1,3-dioxoisoindol-2-yl)-N-hydroxybutanamide
CID 45378254
1-N,3-N-bis[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethyl]benzene-1,3-dicarboxamide
CID 155541376
1-N,3-N-bis[4-[2-[[(2R)-4-(1,3-dioxoisoindol-2-yl)-1-(hydroxyamino)-1-oxobutan-2-yl]-[4-(4-methoxyphenyl)phenyl]sulfonylamino]ethylamino]-4-oxobutyl]benzene-1,3-dicarboxamide
CID 155562232
4-((1,3-dioxoisoindolin-2-yl)methyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 17016376
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-4-[(4-phenylbenzoyl)amino]pyrrolidine-2-carboxamide
CID 49823134
4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 2228283
(2R)-2-(1-benzoylpiperidin-4-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetamide
CID 177377760

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide?
The IUPAC name of (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide (CID 24936157) is (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide.
What is the SMILES notation for (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide?
The canonical SMILES for (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide is COc1ccc(-c2ccc(S(=O)(=O)N(OC(C)C)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1.
What is the InChIKey of (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide?
The InChIKey is WQCXDERWRJMJQA-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N3O8S/c1-18(2)39-31(40(36,37)22-14-10-20(11-15-22)19-8-12-21(38-3)13-9-19)25(26(32)29-35)16-17-30-27(33)23-6-4-5-7-24(23)28(30)34/h4-15,18,25,35H,16-17H2,1-3H3,(H,29,32)/t25-/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide?
(2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide has a molecular weight of 567.62 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dioxoisoindol-2-yl)-N-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-propan-2-yloxyamino]butanamide is sourced from PubChem (CID 24936157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).